1-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidene]butanedioate
PubChem CID: 90676291
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| Compound Synonyms | CHEMBL3262208 |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | 1-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidene]butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C53H74O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMCGPPQUNZRKAH-MUOUPJEMSA-N |
| Fcsp3 | 0.6226415094339622 |
| Logs | -3.616 |
| Rotatable Bond Count | 25.0 |
| Logd | 0.846 |
| Compound Name | 1-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidene]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.46 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1079.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.835484505263162 |
| Inchi | InChI=1S/C53H74O23/c1-68-33-7-4-29(5-8-33)18-34(48(66)73-25-31-10-12-52(27-56,40(58)21-31)14-16-71-50-46(64)44(62)42(60)38(23-54)75-50)35(19-30-6-9-36(69-2)37(20-30)70-3)49(67)74-26-32-11-13-53(28-57,41(59)22-32)15-17-72-51-47(65)45(63)43(61)39(24-55)76-51/h4-9,14,16,18-20,31-32,38-47,50-51,54-65H,10-13,15,17,21-28H2,1-3H3/b16-14-,34-18+,35-19+/t31-,32-,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,50+,51+,52+,53+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C(\C(=C/C2=CC(=C(C=C2)OC)OC)\C(=O)OC[C@H]3CC[C@@]([C@H](C3)O)(CCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)/C(=O)OC[C@H]5CC[C@]([C@H](C5)O)(CO)/C=C\O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all